USER MOD reduce.3.24.130724 H: found=0, std=0, add=421, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 411 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 29 CYS SG : rot 90:sc= 0.475 USER MOD Set 1.2: A 31 HIS : no HD1:sc= -4.96! K(o=-8.7!,f=-9.8) USER MOD Set 1.3: A 48 CYS SG : rot 137:sc= -2.27 USER MOD Set 1.4: A 51 CYS SG : rot -116:sc= -1.91 USER MOD Set 2.1: A 9 MET CE :methyl -170:sc= -1.65 (180deg=-2.51!) USER MOD Set 2.2: A 20 MET CE :methyl -126:sc= -3.63 (180deg=-11.6!) USER MOD Set 3.1: A 13 CYS SG : rot -180:sc= -2.05 USER MOD Set 3.2: A 16 CYS SG : rot -54:sc= -0.17 USER MOD Set 3.3: A 34 HIS : no HD1:sc= 0.495 K(o=-2.3,f=-9.8!) USER MOD Set 3.4: A 37 CYS SG : rot 128:sc= -0.617 USER MOD Single : A 1 ALA N :NH3+ 148:sc= 0.0101 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= -0.0122 USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 ASN : amide:sc= -1.75! K(o=-1.7!,f=-3.2) USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.121 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -0.13 K(o=-0.13,f=-2.2!) USER MOD Single : A 35 THR OG1 : rot 98:sc= -0.241 USER MOD Single : A 36 SER OG : rot 180:sc= 0.063 USER MOD Single : A 40 SER OG : rot 104:sc= 1.33 USER MOD Single : A 43 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 GLN : amide:sc= -0.268 K(o=-0.27,f=-1.5) USER MOD Single : A 46 GLN : amide:sc= -0.283 K(o=-0.28,f=-2.3!) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 MET CE :methyl -120:sc= 0 (180deg=-0.143) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -5.633 -4.171 -0.060 1.00 0.00 N ATOM 2 CA ALA A 1 -6.117 -3.132 -0.961 1.00 0.00 C ATOM 3 C ALA A 1 -7.505 -3.469 -1.493 1.00 0.00 C ATOM 4 O ALA A 1 -7.793 -4.621 -1.824 1.00 0.00 O ATOM 5 CB ALA A 1 -5.142 -2.936 -2.112 1.00 0.00 C ATOM 0 H1 ALA A 1 -4.598 -4.241 -0.135 1.00 0.00 H new ATOM 0 H2 ALA A 1 -5.894 -3.931 0.918 1.00 0.00 H new ATOM 0 H3 ALA A 1 -6.062 -5.082 -0.319 1.00 0.00 H new ATOM 0 HA ALA A 1 -6.189 -2.202 -0.397 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -5.516 -2.157 -2.777 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -4.169 -2.641 -1.719 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -5.041 -3.869 -2.666 1.00 0.00 H new ATOM 11 N THR A 2 -8.367 -2.459 -1.572 1.00 0.00 N ATOM 12 CA THR A 2 -9.726 -2.650 -2.063 1.00 0.00 C ATOM 13 C THR A 2 -9.741 -2.856 -3.573 1.00 0.00 C ATOM 14 O THR A 2 -8.875 -2.369 -4.300 1.00 0.00 O ATOM 15 CB THR A 2 -10.623 -1.449 -1.711 1.00 0.00 C ATOM 16 OG1 THR A 2 -10.040 -0.239 -2.206 1.00 0.00 O ATOM 17 CG2 THR A 2 -10.820 -1.344 -0.205 1.00 0.00 C ATOM 0 H THR A 2 -8.147 -1.500 -1.302 1.00 0.00 H new ATOM 0 HA THR A 2 -10.117 -3.542 -1.574 1.00 0.00 H new ATOM 0 HB THR A 2 -11.595 -1.601 -2.180 1.00 0.00 H new ATOM 0 HG1 THR A 2 -10.618 0.519 -1.979 1.00 0.00 H new ATOM 0 HG21 THR A 2 -11.457 -0.488 0.020 1.00 0.00 H new ATOM 0 HG22 THR A 2 -11.292 -2.255 0.165 1.00 0.00 H new ATOM 0 HG23 THR A 2 -9.853 -1.214 0.280 1.00 0.00 H new ATOM 25 N PRO A 3 -10.750 -3.595 -4.059 1.00 0.00 N ATOM 26 CA PRO A 3 -10.903 -3.882 -5.489 1.00 0.00 C ATOM 27 C PRO A 3 -11.294 -2.645 -6.289 1.00 0.00 C ATOM 28 O PRO A 3 -11.010 -2.550 -7.483 1.00 0.00 O ATOM 29 CB PRO A 3 -12.028 -4.919 -5.524 1.00 0.00 C ATOM 30 CG PRO A 3 -12.811 -4.671 -4.281 1.00 0.00 C ATOM 31 CD PRO A 3 -11.818 -4.208 -3.252 1.00 0.00 C ATOM 0 HA PRO A 3 -9.972 -4.228 -5.938 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -12.648 -4.801 -6.413 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -11.630 -5.934 -5.546 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -13.580 -3.917 -4.448 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -13.319 -5.578 -3.953 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -12.261 -3.491 -2.561 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -11.443 -5.038 -2.654 1.00 0.00 H new ATOM 39 N GLU A 4 -11.947 -1.697 -5.624 1.00 0.00 N ATOM 40 CA GLU A 4 -12.378 -0.464 -6.275 1.00 0.00 C ATOM 41 C GLU A 4 -11.194 0.472 -6.505 1.00 0.00 C ATOM 42 O GLU A 4 -11.232 1.330 -7.385 1.00 0.00 O ATOM 43 CB GLU A 4 -13.443 0.239 -5.431 1.00 0.00 C ATOM 44 CG GLU A 4 -14.282 1.233 -6.217 1.00 0.00 C ATOM 45 CD GLU A 4 -14.639 2.464 -5.406 1.00 0.00 C ATOM 46 OE1 GLU A 4 -13.746 3.311 -5.192 1.00 0.00 O ATOM 47 OE2 GLU A 4 -15.809 2.581 -4.988 1.00 0.00 O ATOM 0 H GLU A 4 -12.189 -1.759 -4.635 1.00 0.00 H new ATOM 0 HA GLU A 4 -12.806 -0.724 -7.243 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -14.100 -0.511 -4.991 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -12.956 0.759 -4.606 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -13.737 1.537 -7.111 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -15.197 0.745 -6.552 1.00 0.00 H new ATOM 54 N GLU A 5 -10.146 0.297 -5.705 1.00 0.00 N ATOM 55 CA GLU A 5 -8.953 1.128 -5.820 1.00 0.00 C ATOM 56 C GLU A 5 -7.932 0.486 -6.756 1.00 0.00 C ATOM 57 O GLU A 5 -7.269 1.173 -7.534 1.00 0.00 O ATOM 58 CB GLU A 5 -8.326 1.353 -4.443 1.00 0.00 C ATOM 59 CG GLU A 5 -9.085 2.354 -3.586 1.00 0.00 C ATOM 60 CD GLU A 5 -9.023 3.763 -4.142 1.00 0.00 C ATOM 61 OE1 GLU A 5 -10.072 4.440 -4.156 1.00 0.00 O ATOM 62 OE2 GLU A 5 -7.928 4.188 -4.563 1.00 0.00 O ATOM 0 H GLU A 5 -10.099 -0.411 -4.972 1.00 0.00 H new ATOM 0 HA GLU A 5 -9.250 2.090 -6.237 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -8.275 0.400 -3.916 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -7.301 1.701 -4.572 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -10.127 2.044 -3.508 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -8.674 2.347 -2.576 1.00 0.00 H new ATOM 69 N LEU A 6 -7.812 -0.834 -6.674 1.00 0.00 N ATOM 70 CA LEU A 6 -6.871 -1.570 -7.512 1.00 0.00 C ATOM 71 C LEU A 6 -7.231 -1.428 -8.988 1.00 0.00 C ATOM 72 O LEU A 6 -6.361 -1.204 -9.829 1.00 0.00 O ATOM 73 CB LEU A 6 -6.857 -3.049 -7.120 1.00 0.00 C ATOM 74 CG LEU A 6 -5.881 -3.439 -6.010 1.00 0.00 C ATOM 75 CD1 LEU A 6 -6.168 -4.849 -5.518 1.00 0.00 C ATOM 76 CD2 LEU A 6 -4.444 -3.324 -6.499 1.00 0.00 C ATOM 0 H LEU A 6 -8.354 -1.417 -6.036 1.00 0.00 H new ATOM 0 HA LEU A 6 -5.878 -1.149 -7.356 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -7.863 -3.331 -6.808 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.621 -3.637 -8.007 1.00 0.00 H new ATOM 0 HG LEU A 6 -6.016 -2.751 -5.175 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.463 -5.109 -4.728 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -7.185 -4.898 -5.128 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -6.062 -5.551 -6.345 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.763 -3.605 -5.696 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.295 -3.988 -7.350 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.244 -2.296 -6.801 1.00 0.00 H new ATOM 88 N GLN A 7 -8.518 -1.556 -9.293 1.00 0.00 N ATOM 89 CA GLN A 7 -8.992 -1.440 -10.667 1.00 0.00 C ATOM 90 C GLN A 7 -8.897 0.002 -11.156 1.00 0.00 C ATOM 91 O GLN A 7 -8.989 0.268 -12.353 1.00 0.00 O ATOM 92 CB GLN A 7 -10.437 -1.933 -10.774 1.00 0.00 C ATOM 93 CG GLN A 7 -10.647 -2.965 -11.871 1.00 0.00 C ATOM 94 CD GLN A 7 -11.464 -2.427 -13.029 1.00 0.00 C ATOM 95 OE1 GLN A 7 -10.930 -2.142 -14.101 1.00 0.00 O ATOM 96 NE2 GLN A 7 -12.768 -2.285 -12.819 1.00 0.00 N ATOM 0 H GLN A 7 -9.251 -1.740 -8.608 1.00 0.00 H new ATOM 0 HA GLN A 7 -8.356 -2.061 -11.298 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -10.737 -2.364 -9.819 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -11.091 -1.080 -10.958 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -9.678 -3.300 -12.240 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -11.148 -3.838 -11.452 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -13.169 -2.534 -11.915 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -13.368 -1.927 -13.562 1.00 0.00 H new ATOM 105 N ALA A 8 -8.712 0.927 -10.220 1.00 0.00 N ATOM 106 CA ALA A 8 -8.602 2.341 -10.556 1.00 0.00 C ATOM 107 C ALA A 8 -7.148 2.742 -10.777 1.00 0.00 C ATOM 108 O ALA A 8 -6.829 3.926 -10.881 1.00 0.00 O ATOM 109 CB ALA A 8 -9.227 3.194 -9.461 1.00 0.00 C ATOM 0 H ALA A 8 -8.635 0.723 -9.224 1.00 0.00 H new ATOM 0 HA ALA A 8 -9.143 2.511 -11.487 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -9.138 4.248 -9.725 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -10.280 2.935 -9.354 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -8.711 3.011 -8.518 1.00 0.00 H new ATOM 115 N MET A 9 -6.269 1.748 -10.846 1.00 0.00 N ATOM 116 CA MET A 9 -4.847 1.998 -11.054 1.00 0.00 C ATOM 117 C MET A 9 -4.205 0.860 -11.841 1.00 0.00 C ATOM 118 O MET A 9 -3.001 0.624 -11.737 1.00 0.00 O ATOM 119 CB MET A 9 -4.136 2.170 -9.711 1.00 0.00 C ATOM 120 CG MET A 9 -4.293 0.977 -8.783 1.00 0.00 C ATOM 121 SD MET A 9 -2.765 0.561 -7.920 1.00 0.00 S ATOM 122 CE MET A 9 -1.861 -0.279 -9.218 1.00 0.00 C ATOM 0 H MET A 9 -6.516 0.762 -10.761 1.00 0.00 H new ATOM 0 HA MET A 9 -4.745 2.917 -11.631 1.00 0.00 H new ATOM 0 HB2 MET A 9 -3.075 2.343 -9.891 1.00 0.00 H new ATOM 0 HB3 MET A 9 -4.524 3.059 -9.215 1.00 0.00 H new ATOM 0 HG2 MET A 9 -5.072 1.191 -8.051 1.00 0.00 H new ATOM 0 HG3 MET A 9 -4.626 0.114 -9.360 1.00 0.00 H new ATOM 0 HE1 MET A 9 -0.974 -0.752 -8.796 1.00 0.00 H new ATOM 0 HE2 MET A 9 -2.497 -1.040 -9.671 1.00 0.00 H new ATOM 0 HE3 MET A 9 -1.561 0.442 -9.978 1.00 0.00 H new ATOM 132 N ASP A 10 -5.015 0.160 -12.627 1.00 0.00 N ATOM 133 CA ASP A 10 -4.525 -0.954 -13.432 1.00 0.00 C ATOM 134 C ASP A 10 -4.217 -2.164 -12.557 1.00 0.00 C ATOM 135 O ASP A 10 -3.838 -3.222 -13.056 1.00 0.00 O ATOM 136 CB ASP A 10 -3.274 -0.537 -14.207 1.00 0.00 C ATOM 137 CG ASP A 10 -3.126 -1.289 -15.516 1.00 0.00 C ATOM 138 OD1 ASP A 10 -2.271 -0.892 -16.335 1.00 0.00 O ATOM 139 OD2 ASP A 10 -3.866 -2.274 -15.720 1.00 0.00 O ATOM 0 H ASP A 10 -6.014 0.344 -12.724 1.00 0.00 H new ATOM 0 HA ASP A 10 -5.307 -1.231 -14.139 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -3.315 0.533 -14.409 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -2.393 -0.711 -13.590 1.00 0.00 H new ATOM 144 N ASN A 11 -4.382 -1.999 -11.248 1.00 0.00 N ATOM 145 CA ASN A 11 -4.120 -3.077 -10.303 1.00 0.00 C ATOM 146 C ASN A 11 -2.913 -3.902 -10.739 1.00 0.00 C ATOM 147 O ASN A 11 -2.880 -5.119 -10.556 1.00 0.00 O ATOM 148 CB ASN A 11 -5.349 -3.980 -10.175 1.00 0.00 C ATOM 149 CG ASN A 11 -5.436 -5.002 -11.293 1.00 0.00 C ATOM 150 OD1 ASN A 11 -5.846 -4.683 -12.408 1.00 0.00 O ATOM 151 ND2 ASN A 11 -5.049 -6.237 -10.997 1.00 0.00 N ATOM 0 H ASN A 11 -4.696 -1.129 -10.819 1.00 0.00 H new ATOM 0 HA ASN A 11 -3.901 -2.631 -9.333 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -5.318 -4.497 -9.216 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -6.249 -3.366 -10.177 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -5.085 -6.967 -11.708 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -4.716 -6.456 -10.058 1.00 0.00 H new ATOM 158 N VAL A 12 -1.922 -3.231 -11.316 1.00 0.00 N ATOM 159 CA VAL A 12 -0.711 -3.899 -11.777 1.00 0.00 C ATOM 160 C VAL A 12 0.525 -3.339 -11.083 1.00 0.00 C ATOM 161 O VAL A 12 0.756 -2.129 -11.082 1.00 0.00 O ATOM 162 CB VAL A 12 -0.538 -3.759 -13.301 1.00 0.00 C ATOM 163 CG1 VAL A 12 0.928 -3.893 -13.687 1.00 0.00 C ATOM 164 CG2 VAL A 12 -1.386 -4.791 -14.030 1.00 0.00 C ATOM 0 H VAL A 12 -1.934 -2.224 -11.476 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.818 -4.954 -11.526 1.00 0.00 H new ATOM 0 HB VAL A 12 -0.878 -2.767 -13.598 1.00 0.00 H new ATOM 0 HG11 VAL A 12 1.031 -3.791 -14.767 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.507 -3.113 -13.193 1.00 0.00 H new ATOM 0 HG13 VAL A 12 1.298 -4.871 -13.378 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.252 -4.678 -15.106 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -1.079 -5.793 -13.729 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -2.436 -4.643 -13.778 1.00 0.00 H new ATOM 174 N CYS A 13 1.317 -4.227 -10.491 1.00 0.00 N ATOM 175 CA CYS A 13 2.531 -3.822 -9.792 1.00 0.00 C ATOM 176 C CYS A 13 3.586 -3.323 -10.776 1.00 0.00 C ATOM 177 O CYS A 13 4.059 -4.075 -11.629 1.00 0.00 O ATOM 178 CB CYS A 13 3.090 -4.992 -8.979 1.00 0.00 C ATOM 179 SG CYS A 13 4.619 -4.602 -8.069 1.00 0.00 S ATOM 0 H CYS A 13 1.140 -5.231 -10.481 1.00 0.00 H new ATOM 0 HA CYS A 13 2.276 -3.006 -9.116 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.332 -5.322 -8.269 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.283 -5.828 -9.651 1.00 0.00 H new ATOM 0 HG CYS A 13 5.013 -5.653 -7.413 1.00 0.00 H new ATOM 184 N ILE A 14 3.948 -2.051 -10.651 1.00 0.00 N ATOM 185 CA ILE A 14 4.946 -1.452 -11.528 1.00 0.00 C ATOM 186 C ILE A 14 6.320 -2.076 -11.304 1.00 0.00 C ATOM 187 O ILE A 14 7.016 -2.426 -12.258 1.00 0.00 O ATOM 188 CB ILE A 14 5.045 0.070 -11.312 1.00 0.00 C ATOM 189 CG1 ILE A 14 5.554 0.755 -12.582 1.00 0.00 C ATOM 190 CG2 ILE A 14 5.957 0.379 -10.134 1.00 0.00 C ATOM 191 CD1 ILE A 14 6.812 0.131 -13.143 1.00 0.00 C ATOM 0 H ILE A 14 3.565 -1.415 -9.951 1.00 0.00 H new ATOM 0 HA ILE A 14 4.624 -1.645 -12.551 1.00 0.00 H new ATOM 0 HB ILE A 14 4.051 0.456 -11.087 1.00 0.00 H new ATOM 0 HG12 ILE A 14 4.772 0.722 -13.341 1.00 0.00 H new ATOM 0 HG13 ILE A 14 5.745 1.806 -12.366 1.00 0.00 H new ATOM 0 HG21 ILE A 14 6.017 1.458 -9.994 1.00 0.00 H new ATOM 0 HG22 ILE A 14 5.555 -0.082 -9.232 1.00 0.00 H new ATOM 0 HG23 ILE A 14 6.953 -0.017 -10.331 1.00 0.00 H new ATOM 0 HD11 ILE A 14 7.115 0.668 -14.042 1.00 0.00 H new ATOM 0 HD12 ILE A 14 7.608 0.188 -12.401 1.00 0.00 H new ATOM 0 HD13 ILE A 14 6.621 -0.913 -13.391 1.00 0.00 H new ATOM 203 N ILE A 15 6.702 -2.213 -10.039 1.00 0.00 N ATOM 204 CA ILE A 15 7.991 -2.798 -9.691 1.00 0.00 C ATOM 205 C ILE A 15 8.388 -3.885 -10.683 1.00 0.00 C ATOM 206 O ILE A 15 9.503 -3.888 -11.204 1.00 0.00 O ATOM 207 CB ILE A 15 7.972 -3.397 -8.271 1.00 0.00 C ATOM 208 CG1 ILE A 15 7.729 -2.299 -7.235 1.00 0.00 C ATOM 209 CG2 ILE A 15 9.277 -4.124 -7.986 1.00 0.00 C ATOM 210 CD1 ILE A 15 6.937 -2.767 -6.033 1.00 0.00 C ATOM 0 H ILE A 15 6.138 -1.927 -9.239 1.00 0.00 H new ATOM 0 HA ILE A 15 8.723 -1.992 -9.728 1.00 0.00 H new ATOM 0 HB ILE A 15 7.157 -4.117 -8.206 1.00 0.00 H new ATOM 0 HG12 ILE A 15 8.690 -1.910 -6.898 1.00 0.00 H new ATOM 0 HG13 ILE A 15 7.199 -1.473 -7.710 1.00 0.00 H new ATOM 0 HG21 ILE A 15 9.249 -4.542 -6.980 1.00 0.00 H new ATOM 0 HG22 ILE A 15 9.411 -4.929 -8.709 1.00 0.00 H new ATOM 0 HG23 ILE A 15 10.108 -3.424 -8.065 1.00 0.00 H new ATOM 0 HD11 ILE A 15 6.803 -1.936 -5.340 1.00 0.00 H new ATOM 0 HD12 ILE A 15 5.962 -3.129 -6.358 1.00 0.00 H new ATOM 0 HD13 ILE A 15 7.475 -3.573 -5.534 1.00 0.00 H new ATOM 222 N CYS A 16 7.467 -4.807 -10.943 1.00 0.00 N ATOM 223 CA CYS A 16 7.719 -5.899 -11.875 1.00 0.00 C ATOM 224 C CYS A 16 6.791 -5.809 -13.083 1.00 0.00 C ATOM 225 O CYS A 16 6.890 -6.607 -14.016 1.00 0.00 O ATOM 226 CB CYS A 16 7.534 -7.247 -11.175 1.00 0.00 C ATOM 227 SG CYS A 16 5.884 -7.482 -10.438 1.00 0.00 S ATOM 0 H CYS A 16 6.539 -4.819 -10.521 1.00 0.00 H new ATOM 0 HA CYS A 16 8.748 -5.816 -12.223 1.00 0.00 H new ATOM 0 HB2 CYS A 16 7.716 -8.046 -11.894 1.00 0.00 H new ATOM 0 HB3 CYS A 16 8.287 -7.344 -10.393 1.00 0.00 H new ATOM 0 HG CYS A 16 5.614 -6.484 -9.650 1.00 0.00 H new ATOM 232 N ARG A 17 5.890 -4.832 -13.058 1.00 0.00 N ATOM 233 CA ARG A 17 4.944 -4.638 -14.150 1.00 0.00 C ATOM 234 C ARG A 17 4.261 -5.952 -14.517 1.00 0.00 C ATOM 235 O ARG A 17 4.406 -6.446 -15.636 1.00 0.00 O ATOM 236 CB ARG A 17 5.658 -4.061 -15.374 1.00 0.00 C ATOM 237 CG ARG A 17 5.883 -2.561 -15.297 1.00 0.00 C ATOM 238 CD ARG A 17 5.745 -1.905 -16.662 1.00 0.00 C ATOM 239 NE ARG A 17 7.040 -1.713 -17.311 1.00 0.00 N ATOM 240 CZ ARG A 17 7.651 -2.653 -18.023 1.00 0.00 C ATOM 241 NH1 ARG A 17 7.089 -3.845 -18.177 1.00 0.00 N ATOM 242 NH2 ARG A 17 8.828 -2.403 -18.583 1.00 0.00 N ATOM 0 H ARG A 17 5.795 -4.163 -12.294 1.00 0.00 H new ATOM 0 HA ARG A 17 4.182 -3.934 -13.817 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.621 -4.559 -15.490 1.00 0.00 H new ATOM 0 HB3 ARG A 17 5.073 -4.287 -16.265 1.00 0.00 H new ATOM 0 HG2 ARG A 17 5.165 -2.120 -14.606 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.876 -2.361 -14.895 1.00 0.00 H new ATOM 0 HD2 ARG A 17 5.109 -2.521 -17.298 1.00 0.00 H new ATOM 0 HD3 ARG A 17 5.248 -0.941 -16.552 1.00 0.00 H new ATOM 0 HE ARG A 17 7.500 -0.808 -17.212 1.00 0.00 H new ATOM 0 HH11 ARG A 17 6.185 -4.042 -17.748 1.00 0.00 H new ATOM 0 HH12 ARG A 17 7.561 -4.565 -18.725 1.00 0.00 H new ATOM 0 HH21 ARG A 17 9.264 -1.488 -18.467 1.00 0.00 H new ATOM 0 HH22 ARG A 17 9.296 -3.126 -19.130 1.00 0.00 H new ATOM 256 N GLU A 18 3.517 -6.512 -13.570 1.00 0.00 N ATOM 257 CA GLU A 18 2.813 -7.769 -13.794 1.00 0.00 C ATOM 258 C GLU A 18 1.317 -7.607 -13.542 1.00 0.00 C ATOM 259 O GLU A 18 0.568 -7.200 -14.428 1.00 0.00 O ATOM 260 CB GLU A 18 3.379 -8.865 -12.888 1.00 0.00 C ATOM 261 CG GLU A 18 4.696 -9.441 -13.380 1.00 0.00 C ATOM 262 CD GLU A 18 4.582 -10.060 -14.760 1.00 0.00 C ATOM 263 OE1 GLU A 18 3.485 -10.550 -15.101 1.00 0.00 O ATOM 264 OE2 GLU A 18 5.590 -10.056 -15.498 1.00 0.00 O ATOM 0 H GLU A 18 3.386 -6.115 -12.640 1.00 0.00 H new ATOM 0 HA GLU A 18 2.959 -8.057 -14.835 1.00 0.00 H new ATOM 0 HB2 GLU A 18 3.521 -8.459 -11.886 1.00 0.00 H new ATOM 0 HB3 GLU A 18 2.648 -9.670 -12.805 1.00 0.00 H new ATOM 0 HG2 GLU A 18 5.448 -8.652 -13.400 1.00 0.00 H new ATOM 0 HG3 GLU A 18 5.044 -10.196 -12.675 1.00 0.00 H new ATOM 271 N GLU A 19 0.889 -7.930 -12.325 1.00 0.00 N ATOM 272 CA GLU A 19 -0.518 -7.822 -11.956 1.00 0.00 C ATOM 273 C GLU A 19 -0.703 -8.023 -10.454 1.00 0.00 C ATOM 274 O GLU A 19 0.098 -8.693 -9.803 1.00 0.00 O ATOM 275 CB GLU A 19 -1.350 -8.850 -12.725 1.00 0.00 C ATOM 276 CG GLU A 19 -2.498 -8.238 -13.510 1.00 0.00 C ATOM 277 CD GLU A 19 -3.732 -9.120 -13.522 1.00 0.00 C ATOM 278 OE1 GLU A 19 -4.700 -8.775 -14.231 1.00 0.00 O ATOM 279 OE2 GLU A 19 -3.729 -10.154 -12.822 1.00 0.00 O ATOM 0 H GLU A 19 1.496 -8.268 -11.578 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.860 -6.820 -12.216 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.699 -9.392 -13.412 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -1.750 -9.581 -12.022 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -2.752 -7.270 -13.079 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -2.176 -8.056 -14.535 1.00 0.00 H new ATOM 286 N MET A 20 -1.766 -7.437 -9.912 1.00 0.00 N ATOM 287 CA MET A 20 -2.058 -7.552 -8.487 1.00 0.00 C ATOM 288 C MET A 20 -3.513 -7.950 -8.262 1.00 0.00 C ATOM 289 O MET A 20 -4.411 -7.111 -8.310 1.00 0.00 O ATOM 290 CB MET A 20 -1.763 -6.230 -7.777 1.00 0.00 C ATOM 291 CG MET A 20 -0.300 -6.056 -7.401 1.00 0.00 C ATOM 292 SD MET A 20 0.054 -4.421 -6.725 1.00 0.00 S ATOM 293 CE MET A 20 -0.495 -3.374 -8.070 1.00 0.00 C ATOM 0 H MET A 20 -2.439 -6.878 -10.437 1.00 0.00 H new ATOM 0 HA MET A 20 -1.418 -8.330 -8.071 1.00 0.00 H new ATOM 0 HB2 MET A 20 -2.064 -5.405 -8.422 1.00 0.00 H new ATOM 0 HB3 MET A 20 -2.372 -6.168 -6.875 1.00 0.00 H new ATOM 0 HG2 MET A 20 -0.024 -6.815 -6.669 1.00 0.00 H new ATOM 0 HG3 MET A 20 0.320 -6.223 -8.282 1.00 0.00 H new ATOM 0 HE1 MET A 20 0.311 -2.699 -8.358 1.00 0.00 H new ATOM 0 HE2 MET A 20 -0.773 -3.993 -8.923 1.00 0.00 H new ATOM 0 HE3 MET A 20 -1.358 -2.791 -7.748 1.00 0.00 H new ATOM 303 N VAL A 21 -3.738 -9.237 -8.015 1.00 0.00 N ATOM 304 CA VAL A 21 -5.083 -9.747 -7.781 1.00 0.00 C ATOM 305 C VAL A 21 -5.377 -9.859 -6.289 1.00 0.00 C ATOM 306 O VAL A 21 -6.534 -9.856 -5.869 1.00 0.00 O ATOM 307 CB VAL A 21 -5.283 -11.126 -8.437 1.00 0.00 C ATOM 308 CG1 VAL A 21 -5.576 -10.974 -9.921 1.00 0.00 C ATOM 309 CG2 VAL A 21 -4.062 -12.005 -8.212 1.00 0.00 C ATOM 0 H VAL A 21 -3.005 -9.945 -7.972 1.00 0.00 H new ATOM 0 HA VAL A 21 -5.774 -9.035 -8.232 1.00 0.00 H new ATOM 0 HB VAL A 21 -6.141 -11.610 -7.970 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -5.714 -11.959 -10.367 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -6.483 -10.385 -10.054 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.741 -10.470 -10.407 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -4.221 -12.975 -8.682 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.185 -11.529 -8.650 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.904 -12.142 -7.142 1.00 0.00 H new ATOM 319 N THR A 22 -4.318 -9.955 -5.489 1.00 0.00 N ATOM 320 CA THR A 22 -4.461 -10.068 -4.043 1.00 0.00 C ATOM 321 C THR A 22 -3.103 -10.211 -3.366 1.00 0.00 C ATOM 322 O THR A 22 -2.135 -10.652 -3.982 1.00 0.00 O ATOM 323 CB THR A 22 -5.344 -11.271 -3.658 1.00 0.00 C ATOM 324 OG1 THR A 22 -5.165 -11.587 -2.273 1.00 0.00 O ATOM 325 CG2 THR A 22 -5.004 -12.486 -4.508 1.00 0.00 C ATOM 0 H THR A 22 -3.353 -9.957 -5.819 1.00 0.00 H new ATOM 0 HA THR A 22 -4.940 -9.151 -3.700 1.00 0.00 H new ATOM 0 HB THR A 22 -6.385 -11.001 -3.837 1.00 0.00 H new ATOM 0 HG1 THR A 22 -5.731 -12.351 -2.036 1.00 0.00 H new ATOM 0 HG21 THR A 22 -5.640 -13.322 -4.218 1.00 0.00 H new ATOM 0 HG22 THR A 22 -5.169 -12.252 -5.560 1.00 0.00 H new ATOM 0 HG23 THR A 22 -3.959 -12.755 -4.356 1.00 0.00 H new ATOM 333 N GLY A 23 -3.040 -9.836 -2.092 1.00 0.00 N ATOM 334 CA GLY A 23 -1.795 -9.931 -1.351 1.00 0.00 C ATOM 335 C GLY A 23 -0.895 -8.731 -1.574 1.00 0.00 C ATOM 336 O GLY A 23 0.314 -8.880 -1.751 1.00 0.00 O ATOM 0 H GLY A 23 -3.828 -9.468 -1.560 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.015 -10.024 -0.287 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -1.267 -10.837 -1.648 1.00 0.00 H new ATOM 340 N ALA A 24 -1.486 -7.541 -1.567 1.00 0.00 N ATOM 341 CA ALA A 24 -0.729 -6.312 -1.770 1.00 0.00 C ATOM 342 C ALA A 24 -1.198 -5.215 -0.821 1.00 0.00 C ATOM 343 O ALA A 24 -2.292 -5.290 -0.261 1.00 0.00 O ATOM 344 CB ALA A 24 -0.850 -5.851 -3.215 1.00 0.00 C ATOM 0 H ALA A 24 -2.486 -7.402 -1.423 1.00 0.00 H new ATOM 0 HA ALA A 24 0.319 -6.519 -1.553 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -0.280 -4.932 -3.353 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.459 -6.623 -3.877 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -1.898 -5.667 -3.452 1.00 0.00 H new ATOM 350 N LYS A 25 -0.364 -4.196 -0.643 1.00 0.00 N ATOM 351 CA LYS A 25 -0.694 -3.082 0.238 1.00 0.00 C ATOM 352 C LYS A 25 -0.953 -1.811 -0.564 1.00 0.00 C ATOM 353 O LYS A 25 -0.924 -1.827 -1.794 1.00 0.00 O ATOM 354 CB LYS A 25 0.440 -2.844 1.239 1.00 0.00 C ATOM 355 CG LYS A 25 1.062 -4.125 1.768 1.00 0.00 C ATOM 356 CD LYS A 25 0.084 -4.907 2.629 1.00 0.00 C ATOM 357 CE LYS A 25 0.548 -4.978 4.076 1.00 0.00 C ATOM 358 NZ LYS A 25 -0.565 -5.336 4.998 1.00 0.00 N ATOM 0 H LYS A 25 0.546 -4.119 -1.097 1.00 0.00 H new ATOM 0 HA LYS A 25 -1.603 -3.339 0.781 1.00 0.00 H new ATOM 0 HB2 LYS A 25 1.215 -2.244 0.762 1.00 0.00 H new ATOM 0 HB3 LYS A 25 0.057 -2.262 2.078 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.388 -4.744 0.932 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.950 -3.885 2.352 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -0.899 -4.437 2.584 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -0.026 -5.916 2.231 1.00 0.00 H new ATOM 0 HE2 LYS A 25 1.346 -5.715 4.166 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.968 -4.016 4.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -0.208 -5.374 5.974 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -1.315 -4.619 4.931 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -0.950 -6.265 4.733 1.00 0.00 H new ATOM 372 N ARG A 26 -1.204 -0.713 0.141 1.00 0.00 N ATOM 373 CA ARG A 26 -1.467 0.567 -0.508 1.00 0.00 C ATOM 374 C ARG A 26 -0.537 1.650 0.031 1.00 0.00 C ATOM 375 O ARG A 26 -0.275 1.717 1.233 1.00 0.00 O ATOM 376 CB ARG A 26 -2.924 0.979 -0.296 1.00 0.00 C ATOM 377 CG ARG A 26 -3.310 2.254 -1.029 1.00 0.00 C ATOM 378 CD ARG A 26 -4.536 2.905 -0.407 1.00 0.00 C ATOM 379 NE ARG A 26 -4.358 3.155 1.022 1.00 0.00 N ATOM 380 CZ ARG A 26 -5.366 3.312 1.871 1.00 0.00 C ATOM 381 NH1 ARG A 26 -6.618 3.245 1.438 1.00 0.00 N ATOM 382 NH2 ARG A 26 -5.124 3.537 3.156 1.00 0.00 N ATOM 0 H ARG A 26 -1.231 -0.683 1.160 1.00 0.00 H new ATOM 0 HA ARG A 26 -1.281 0.451 -1.576 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -3.574 0.169 -0.627 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -3.103 1.115 0.771 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -2.475 2.954 -1.008 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -3.509 2.027 -2.076 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -4.745 3.846 -0.916 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -5.403 2.262 -0.557 1.00 0.00 H new ATOM 0 HE ARG A 26 -3.407 3.212 1.387 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -6.808 3.072 0.451 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -7.391 3.366 2.092 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -4.162 3.589 3.492 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -5.899 3.658 3.808 1.00 0.00 H new ATOM 396 N LEU A 27 -0.041 2.495 -0.866 1.00 0.00 N ATOM 397 CA LEU A 27 0.860 3.576 -0.482 1.00 0.00 C ATOM 398 C LEU A 27 0.088 4.867 -0.233 1.00 0.00 C ATOM 399 O LEU A 27 -0.987 5.093 -0.789 1.00 0.00 O ATOM 400 CB LEU A 27 1.914 3.799 -1.569 1.00 0.00 C ATOM 401 CG LEU A 27 3.010 2.738 -1.669 1.00 0.00 C ATOM 402 CD1 LEU A 27 3.983 3.080 -2.786 1.00 0.00 C ATOM 403 CD2 LEU A 27 3.743 2.601 -0.342 1.00 0.00 C ATOM 0 H LEU A 27 -0.247 2.453 -1.864 1.00 0.00 H new ATOM 0 HA LEU A 27 1.358 3.289 0.444 1.00 0.00 H new ATOM 0 HB2 LEU A 27 1.407 3.860 -2.532 1.00 0.00 H new ATOM 0 HB3 LEU A 27 2.387 4.766 -1.396 1.00 0.00 H new ATOM 0 HG LEU A 27 2.543 1.781 -1.903 1.00 0.00 H new ATOM 0 HD11 LEU A 27 4.756 2.314 -2.842 1.00 0.00 H new ATOM 0 HD12 LEU A 27 3.447 3.125 -3.734 1.00 0.00 H new ATOM 0 HD13 LEU A 27 4.444 4.047 -2.583 1.00 0.00 H new ATOM 0 HD21 LEU A 27 4.520 1.841 -0.432 1.00 0.00 H new ATOM 0 HD22 LEU A 27 4.198 3.555 -0.077 1.00 0.00 H new ATOM 0 HD23 LEU A 27 3.037 2.308 0.435 1.00 0.00 H new ATOM 415 N PRO A 28 0.648 5.738 0.619 1.00 0.00 N ATOM 416 CA PRO A 28 0.031 7.024 0.958 1.00 0.00 C ATOM 417 C PRO A 28 0.053 8.003 -0.211 1.00 0.00 C ATOM 418 O PRO A 28 -0.402 9.141 -0.088 1.00 0.00 O ATOM 419 CB PRO A 28 0.899 7.542 2.107 1.00 0.00 C ATOM 420 CG PRO A 28 2.221 6.886 1.909 1.00 0.00 C ATOM 421 CD PRO A 28 1.929 5.535 1.318 1.00 0.00 C ATOM 0 HA PRO A 28 -1.022 6.915 1.217 1.00 0.00 H new ATOM 0 HB2 PRO A 28 0.988 8.628 2.078 1.00 0.00 H new ATOM 0 HB3 PRO A 28 0.470 7.283 3.075 1.00 0.00 H new ATOM 0 HG2 PRO A 28 2.853 7.475 1.244 1.00 0.00 H new ATOM 0 HG3 PRO A 28 2.755 6.791 2.855 1.00 0.00 H new ATOM 0 HD2 PRO A 28 2.715 5.218 0.633 1.00 0.00 H new ATOM 0 HD3 PRO A 28 1.849 4.768 2.088 1.00 0.00 H new ATOM 429 N CYS A 29 0.584 7.555 -1.343 1.00 0.00 N ATOM 430 CA CYS A 29 0.666 8.391 -2.534 1.00 0.00 C ATOM 431 C CYS A 29 -0.352 7.948 -3.581 1.00 0.00 C ATOM 432 O CYS A 29 -0.425 8.516 -4.669 1.00 0.00 O ATOM 433 CB CYS A 29 2.076 8.339 -3.123 1.00 0.00 C ATOM 434 SG CYS A 29 2.765 6.658 -3.254 1.00 0.00 S ATOM 0 H CYS A 29 0.965 6.616 -1.461 1.00 0.00 H new ATOM 0 HA CYS A 29 0.439 9.417 -2.244 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.061 8.792 -4.114 1.00 0.00 H new ATOM 0 HB3 CYS A 29 2.739 8.945 -2.505 1.00 0.00 H new ATOM 0 HG CYS A 29 2.450 6.149 -4.408 1.00 0.00 H new ATOM 439 N ASN A 30 -1.136 6.930 -3.242 1.00 0.00 N ATOM 440 CA ASN A 30 -2.150 6.409 -4.152 1.00 0.00 C ATOM 441 C ASN A 30 -1.535 5.431 -5.149 1.00 0.00 C ATOM 442 O ASN A 30 -1.727 5.558 -6.359 1.00 0.00 O ATOM 443 CB ASN A 30 -2.830 7.557 -4.900 1.00 0.00 C ATOM 444 CG ASN A 30 -4.313 7.311 -5.111 1.00 0.00 C ATOM 445 OD1 ASN A 30 -4.838 6.261 -4.742 1.00 0.00 O ATOM 446 ND2 ASN A 30 -4.993 8.283 -5.709 1.00 0.00 N ATOM 0 H ASN A 30 -1.089 6.449 -2.344 1.00 0.00 H new ATOM 0 HA ASN A 30 -2.895 5.877 -3.561 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -2.694 8.483 -4.341 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -2.346 7.694 -5.867 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -5.993 8.176 -5.879 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -4.515 9.137 -5.998 1.00 0.00 H new ATOM 453 N HIS A 31 -0.797 4.454 -4.632 1.00 0.00 N ATOM 454 CA HIS A 31 -0.155 3.453 -5.477 1.00 0.00 C ATOM 455 C HIS A 31 0.001 2.131 -4.730 1.00 0.00 C ATOM 456 O HIS A 31 0.516 2.097 -3.612 1.00 0.00 O ATOM 457 CB HIS A 31 1.213 3.952 -5.946 1.00 0.00 C ATOM 458 CG HIS A 31 1.144 5.201 -6.768 1.00 0.00 C ATOM 459 ND1 HIS A 31 1.951 6.297 -6.542 1.00 0.00 N ATOM 460 CD2 HIS A 31 0.360 5.525 -7.823 1.00 0.00 C ATOM 461 CE1 HIS A 31 1.664 7.241 -7.420 1.00 0.00 C ATOM 462 NE2 HIS A 31 0.702 6.797 -8.210 1.00 0.00 N ATOM 0 H HIS A 31 -0.629 4.334 -3.633 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.790 3.286 -6.347 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.842 4.134 -5.075 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.696 3.169 -6.530 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.394 4.899 -8.276 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.135 8.211 -7.482 1.00 0.00 H new ATOM 0 HE2 HIS A 31 0.282 7.315 -8.982 1.00 0.00 H new ATOM 470 N ILE A 32 -0.447 1.048 -5.354 1.00 0.00 N ATOM 471 CA ILE A 32 -0.356 -0.275 -4.749 1.00 0.00 C ATOM 472 C ILE A 32 0.673 -1.140 -5.469 1.00 0.00 C ATOM 473 O ILE A 32 0.738 -1.152 -6.698 1.00 0.00 O ATOM 474 CB ILE A 32 -1.717 -0.996 -4.765 1.00 0.00 C ATOM 475 CG1 ILE A 32 -2.711 -0.275 -3.853 1.00 0.00 C ATOM 476 CG2 ILE A 32 -1.553 -2.446 -4.337 1.00 0.00 C ATOM 477 CD1 ILE A 32 -4.099 -0.157 -4.444 1.00 0.00 C ATOM 0 H ILE A 32 -0.877 1.060 -6.279 1.00 0.00 H new ATOM 0 HA ILE A 32 -0.044 -0.128 -3.715 1.00 0.00 H new ATOM 0 HB ILE A 32 -2.108 -0.980 -5.782 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -2.773 -0.808 -2.904 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -2.332 0.723 -3.634 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -2.523 -2.942 -4.353 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -0.874 -2.953 -5.023 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -1.143 -2.483 -3.328 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -4.750 0.365 -3.743 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -4.050 0.402 -5.378 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -4.498 -1.153 -4.637 1.00 0.00 H new ATOM 489 N PHE A 33 1.475 -1.864 -4.694 1.00 0.00 N ATOM 490 CA PHE A 33 2.501 -2.732 -5.258 1.00 0.00 C ATOM 491 C PHE A 33 2.665 -3.996 -4.417 1.00 0.00 C ATOM 492 O PHE A 33 2.438 -3.984 -3.208 1.00 0.00 O ATOM 493 CB PHE A 33 3.836 -1.990 -5.349 1.00 0.00 C ATOM 494 CG PHE A 33 3.726 -0.637 -5.992 1.00 0.00 C ATOM 495 CD1 PHE A 33 3.517 0.496 -5.222 1.00 0.00 C ATOM 496 CD2 PHE A 33 3.831 -0.497 -7.366 1.00 0.00 C ATOM 497 CE1 PHE A 33 3.416 1.743 -5.809 1.00 0.00 C ATOM 498 CE2 PHE A 33 3.731 0.747 -7.960 1.00 0.00 C ATOM 499 CZ PHE A 33 3.522 1.868 -7.181 1.00 0.00 C ATOM 0 H PHE A 33 1.434 -1.866 -3.675 1.00 0.00 H new ATOM 0 HA PHE A 33 2.186 -3.021 -6.261 1.00 0.00 H new ATOM 0 HB2 PHE A 33 4.248 -1.875 -4.346 1.00 0.00 H new ATOM 0 HB3 PHE A 33 4.542 -2.597 -5.916 1.00 0.00 H new ATOM 0 HD1 PHE A 33 3.432 0.403 -4.149 1.00 0.00 H new ATOM 0 HD2 PHE A 33 3.993 -1.370 -7.981 1.00 0.00 H new ATOM 0 HE1 PHE A 33 3.255 2.618 -5.197 1.00 0.00 H new ATOM 0 HE2 PHE A 33 3.816 0.842 -9.032 1.00 0.00 H new ATOM 0 HZ PHE A 33 3.442 2.841 -7.643 1.00 0.00 H new ATOM 509 N HIS A 34 3.062 -5.085 -5.068 1.00 0.00 N ATOM 510 CA HIS A 34 3.257 -6.357 -4.381 1.00 0.00 C ATOM 511 C HIS A 34 3.903 -6.143 -3.015 1.00 0.00 C ATOM 512 O HIS A 34 4.865 -5.388 -2.882 1.00 0.00 O ATOM 513 CB HIS A 34 4.124 -7.290 -5.228 1.00 0.00 C ATOM 514 CG HIS A 34 3.438 -7.790 -6.461 1.00 0.00 C ATOM 515 ND1 HIS A 34 4.054 -7.851 -7.693 1.00 0.00 N ATOM 516 CD2 HIS A 34 2.181 -8.257 -6.647 1.00 0.00 C ATOM 517 CE1 HIS A 34 3.206 -8.331 -8.584 1.00 0.00 C ATOM 518 NE2 HIS A 34 2.062 -8.586 -7.975 1.00 0.00 N ATOM 0 H HIS A 34 3.255 -5.112 -6.069 1.00 0.00 H new ATOM 0 HA HIS A 34 2.280 -6.816 -4.233 1.00 0.00 H new ATOM 0 HB2 HIS A 34 5.034 -6.764 -5.517 1.00 0.00 H new ATOM 0 HB3 HIS A 34 4.427 -8.142 -4.620 1.00 0.00 H new ATOM 0 HD2 HIS A 34 1.415 -8.353 -5.892 1.00 0.00 H new ATOM 0 HE1 HIS A 34 3.413 -8.488 -9.632 1.00 0.00 H new ATOM 0 HE2 HIS A 34 1.226 -8.966 -8.419 1.00 0.00 H new ATOM 526 N THR A 35 3.365 -6.814 -2.001 1.00 0.00 N ATOM 527 CA THR A 35 3.887 -6.696 -0.645 1.00 0.00 C ATOM 528 C THR A 35 5.326 -7.191 -0.565 1.00 0.00 C ATOM 529 O THR A 35 6.040 -6.899 0.395 1.00 0.00 O ATOM 530 CB THR A 35 3.028 -7.489 0.358 1.00 0.00 C ATOM 531 OG1 THR A 35 1.647 -7.136 0.208 1.00 0.00 O ATOM 532 CG2 THR A 35 3.474 -7.216 1.786 1.00 0.00 C ATOM 0 H THR A 35 2.568 -7.444 -2.093 1.00 0.00 H new ATOM 0 HA THR A 35 3.854 -5.638 -0.385 1.00 0.00 H new ATOM 0 HB THR A 35 3.155 -8.552 0.151 1.00 0.00 H new ATOM 0 HG1 THR A 35 1.197 -7.805 -0.350 1.00 0.00 H new ATOM 0 HG21 THR A 35 2.853 -7.787 2.477 1.00 0.00 H new ATOM 0 HG22 THR A 35 4.516 -7.513 1.905 1.00 0.00 H new ATOM 0 HG23 THR A 35 3.373 -6.152 2.002 1.00 0.00 H new ATOM 540 N SER A 36 5.748 -7.937 -1.580 1.00 0.00 N ATOM 541 CA SER A 36 7.103 -8.475 -1.622 1.00 0.00 C ATOM 542 C SER A 36 8.026 -7.558 -2.418 1.00 0.00 C ATOM 543 O SER A 36 9.194 -7.379 -2.070 1.00 0.00 O ATOM 544 CB SER A 36 7.100 -9.874 -2.241 1.00 0.00 C ATOM 545 OG SER A 36 5.860 -10.154 -2.866 1.00 0.00 O ATOM 0 H SER A 36 5.171 -8.183 -2.385 1.00 0.00 H new ATOM 0 HA SER A 36 7.474 -8.538 -0.599 1.00 0.00 H new ATOM 0 HB2 SER A 36 7.905 -9.953 -2.972 1.00 0.00 H new ATOM 0 HB3 SER A 36 7.297 -10.617 -1.468 1.00 0.00 H new ATOM 0 HG SER A 36 5.885 -11.053 -3.255 1.00 0.00 H new ATOM 551 N CYS A 37 7.494 -6.977 -3.489 1.00 0.00 N ATOM 552 CA CYS A 37 8.268 -6.078 -4.336 1.00 0.00 C ATOM 553 C CYS A 37 8.613 -4.791 -3.591 1.00 0.00 C ATOM 554 O CYS A 37 9.691 -4.223 -3.776 1.00 0.00 O ATOM 555 CB CYS A 37 7.490 -5.748 -5.611 1.00 0.00 C ATOM 556 SG CYS A 37 7.329 -7.147 -6.766 1.00 0.00 S ATOM 0 H CYS A 37 6.529 -7.113 -3.790 1.00 0.00 H new ATOM 0 HA CYS A 37 9.196 -6.582 -4.605 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.494 -5.401 -5.337 1.00 0.00 H new ATOM 0 HB3 CYS A 37 7.985 -4.923 -6.123 1.00 0.00 H new ATOM 0 HG CYS A 37 6.078 -7.306 -7.083 1.00 0.00 H new ATOM 561 N LEU A 38 7.693 -4.337 -2.747 1.00 0.00 N ATOM 562 CA LEU A 38 7.899 -3.119 -1.973 1.00 0.00 C ATOM 563 C LEU A 38 9.035 -3.295 -0.972 1.00 0.00 C ATOM 564 O LEU A 38 10.021 -2.558 -1.000 1.00 0.00 O ATOM 565 CB LEU A 38 6.613 -2.733 -1.239 1.00 0.00 C ATOM 566 CG LEU A 38 5.531 -2.062 -2.088 1.00 0.00 C ATOM 567 CD1 LEU A 38 4.361 -1.632 -1.217 1.00 0.00 C ATOM 568 CD2 LEU A 38 6.107 -0.870 -2.839 1.00 0.00 C ATOM 0 H LEU A 38 6.797 -4.795 -2.582 1.00 0.00 H new ATOM 0 HA LEU A 38 8.169 -2.321 -2.665 1.00 0.00 H new ATOM 0 HB2 LEU A 38 6.190 -3.632 -0.791 1.00 0.00 H new ATOM 0 HB3 LEU A 38 6.873 -2.062 -0.421 1.00 0.00 H new ATOM 0 HG LEU A 38 5.167 -2.785 -2.818 1.00 0.00 H new ATOM 0 HD11 LEU A 38 3.601 -1.157 -1.837 1.00 0.00 H new ATOM 0 HD12 LEU A 38 3.933 -2.506 -0.725 1.00 0.00 H new ATOM 0 HD13 LEU A 38 4.709 -0.925 -0.464 1.00 0.00 H new ATOM 0 HD21 LEU A 38 5.324 -0.404 -3.438 1.00 0.00 H new ATOM 0 HD22 LEU A 38 6.498 -0.145 -2.125 1.00 0.00 H new ATOM 0 HD23 LEU A 38 6.912 -1.206 -3.492 1.00 0.00 H new ATOM 580 N ARG A 39 8.892 -4.278 -0.088 1.00 0.00 N ATOM 581 CA ARG A 39 9.907 -4.552 0.922 1.00 0.00 C ATOM 582 C ARG A 39 11.264 -4.809 0.273 1.00 0.00 C ATOM 583 O ARG A 39 12.308 -4.559 0.875 1.00 0.00 O ATOM 584 CB ARG A 39 9.499 -5.757 1.771 1.00 0.00 C ATOM 585 CG ARG A 39 8.120 -5.623 2.397 1.00 0.00 C ATOM 586 CD ARG A 39 7.821 -6.778 3.338 1.00 0.00 C ATOM 587 NE ARG A 39 8.100 -8.073 2.723 1.00 0.00 N ATOM 588 CZ ARG A 39 8.197 -9.207 3.407 1.00 0.00 C ATOM 589 NH1 ARG A 39 8.036 -9.206 4.724 1.00 0.00 N ATOM 590 NH2 ARG A 39 8.454 -10.346 2.775 1.00 0.00 N ATOM 0 H ARG A 39 8.083 -4.898 -0.051 1.00 0.00 H new ATOM 0 HA ARG A 39 9.991 -3.675 1.564 1.00 0.00 H new ATOM 0 HB2 ARG A 39 9.521 -6.652 1.150 1.00 0.00 H new ATOM 0 HB3 ARG A 39 10.235 -5.899 2.562 1.00 0.00 H new ATOM 0 HG2 ARG A 39 8.057 -4.682 2.943 1.00 0.00 H new ATOM 0 HG3 ARG A 39 7.365 -5.587 1.612 1.00 0.00 H new ATOM 0 HD2 ARG A 39 8.418 -6.671 4.244 1.00 0.00 H new ATOM 0 HD3 ARG A 39 6.774 -6.738 3.639 1.00 0.00 H new ATOM 0 HE ARG A 39 8.227 -8.108 1.712 1.00 0.00 H new ATOM 0 HH11 ARG A 39 7.837 -8.333 5.213 1.00 0.00 H new ATOM 0 HH12 ARG A 39 8.111 -10.078 5.248 1.00 0.00 H new ATOM 0 HH21 ARG A 39 8.577 -10.351 1.762 1.00 0.00 H new ATOM 0 HH22 ARG A 39 8.528 -11.216 3.302 1.00 0.00 H new ATOM 604 N SER A 40 11.240 -5.310 -0.957 1.00 0.00 N ATOM 605 CA SER A 40 12.467 -5.605 -1.687 1.00 0.00 C ATOM 606 C SER A 40 12.951 -4.379 -2.456 1.00 0.00 C ATOM 607 O SER A 40 14.143 -4.231 -2.723 1.00 0.00 O ATOM 608 CB SER A 40 12.245 -6.772 -2.651 1.00 0.00 C ATOM 609 OG SER A 40 11.763 -7.914 -1.966 1.00 0.00 O ATOM 0 H SER A 40 10.384 -5.520 -1.470 1.00 0.00 H new ATOM 0 HA SER A 40 13.233 -5.883 -0.963 1.00 0.00 H new ATOM 0 HB2 SER A 40 11.533 -6.480 -3.423 1.00 0.00 H new ATOM 0 HB3 SER A 40 13.180 -7.014 -3.155 1.00 0.00 H new ATOM 0 HG SER A 40 10.805 -8.020 -2.141 1.00 0.00 H new ATOM 615 N TRP A 41 12.016 -3.505 -2.810 1.00 0.00 N ATOM 616 CA TRP A 41 12.345 -2.291 -3.549 1.00 0.00 C ATOM 617 C TRP A 41 12.949 -1.238 -2.625 1.00 0.00 C ATOM 618 O TRP A 41 13.987 -0.650 -2.933 1.00 0.00 O ATOM 619 CB TRP A 41 11.097 -1.732 -4.233 1.00 0.00 C ATOM 620 CG TRP A 41 11.351 -0.458 -4.981 1.00 0.00 C ATOM 621 CD1 TRP A 41 11.185 0.814 -4.513 1.00 0.00 C ATOM 622 CD2 TRP A 41 11.813 -0.334 -6.331 1.00 0.00 C ATOM 623 NE1 TRP A 41 11.517 1.722 -5.490 1.00 0.00 N ATOM 624 CE2 TRP A 41 11.905 1.043 -6.615 1.00 0.00 C ATOM 625 CE3 TRP A 41 12.159 -1.251 -7.327 1.00 0.00 C ATOM 626 CZ2 TRP A 41 12.329 1.520 -7.852 1.00 0.00 C ATOM 627 CZ3 TRP A 41 12.578 -0.776 -8.554 1.00 0.00 C ATOM 628 CH2 TRP A 41 12.661 0.600 -8.809 1.00 0.00 C ATOM 0 H TRP A 41 11.024 -3.614 -2.598 1.00 0.00 H new ATOM 0 HA TRP A 41 13.083 -2.547 -4.309 1.00 0.00 H new ATOM 0 HB2 TRP A 41 10.704 -2.478 -4.923 1.00 0.00 H new ATOM 0 HB3 TRP A 41 10.327 -1.557 -3.482 1.00 0.00 H new ATOM 0 HD1 TRP A 41 10.843 1.069 -3.521 1.00 0.00 H new ATOM 0 HE1 TRP A 41 11.480 2.737 -5.393 1.00 0.00 H new ATOM 0 HE3 TRP A 41 12.100 -2.313 -7.140 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 12.394 2.580 -8.050 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 12.846 -1.477 -9.331 1.00 0.00 H new ATOM 0 HH2 TRP A 41 12.993 0.940 -9.779 1.00 0.00 H new ATOM 639 N PHE A 42 12.293 -1.005 -1.493 1.00 0.00 N ATOM 640 CA PHE A 42 12.765 -0.021 -0.525 1.00 0.00 C ATOM 641 C PHE A 42 14.036 -0.506 0.166 1.00 0.00 C ATOM 642 O PHE A 42 14.738 0.271 0.813 1.00 0.00 O ATOM 643 CB PHE A 42 11.680 0.262 0.516 1.00 0.00 C ATOM 644 CG PHE A 42 10.403 0.783 -0.075 1.00 0.00 C ATOM 645 CD1 PHE A 42 10.424 1.799 -1.017 1.00 0.00 C ATOM 646 CD2 PHE A 42 9.180 0.256 0.310 1.00 0.00 C ATOM 647 CE1 PHE A 42 9.249 2.281 -1.564 1.00 0.00 C ATOM 648 CE2 PHE A 42 8.003 0.734 -0.234 1.00 0.00 C ATOM 649 CZ PHE A 42 8.037 1.749 -1.171 1.00 0.00 C ATOM 0 H PHE A 42 11.434 -1.484 -1.223 1.00 0.00 H new ATOM 0 HA PHE A 42 12.993 0.900 -1.061 1.00 0.00 H new ATOM 0 HB2 PHE A 42 11.468 -0.655 1.067 1.00 0.00 H new ATOM 0 HB3 PHE A 42 12.059 0.986 1.237 1.00 0.00 H new ATOM 0 HD1 PHE A 42 11.369 2.219 -1.328 1.00 0.00 H new ATOM 0 HD2 PHE A 42 9.147 -0.537 1.043 1.00 0.00 H new ATOM 0 HE1 PHE A 42 9.279 3.073 -2.298 1.00 0.00 H new ATOM 0 HE2 PHE A 42 7.057 0.314 0.073 1.00 0.00 H new ATOM 0 HZ PHE A 42 7.118 2.125 -1.595 1.00 0.00 H new ATOM 659 N GLN A 43 14.325 -1.796 0.025 1.00 0.00 N ATOM 660 CA GLN A 43 15.510 -2.385 0.637 1.00 0.00 C ATOM 661 C GLN A 43 16.762 -1.592 0.273 1.00 0.00 C ATOM 662 O GLN A 43 17.654 -1.407 1.100 1.00 0.00 O ATOM 663 CB GLN A 43 15.668 -3.841 0.197 1.00 0.00 C ATOM 664 CG GLN A 43 15.335 -4.846 1.288 1.00 0.00 C ATOM 665 CD GLN A 43 16.524 -5.704 1.672 1.00 0.00 C ATOM 666 OE1 GLN A 43 17.531 -5.203 2.171 1.00 0.00 O ATOM 667 NE2 GLN A 43 16.413 -7.007 1.440 1.00 0.00 N ATOM 0 H GLN A 43 13.755 -2.453 -0.508 1.00 0.00 H new ATOM 0 HA GLN A 43 15.383 -2.352 1.719 1.00 0.00 H new ATOM 0 HB2 GLN A 43 15.024 -4.024 -0.663 1.00 0.00 H new ATOM 0 HB3 GLN A 43 16.694 -4.003 -0.133 1.00 0.00 H new ATOM 0 HG2 GLN A 43 14.975 -4.315 2.169 1.00 0.00 H new ATOM 0 HG3 GLN A 43 14.522 -5.488 0.949 1.00 0.00 H new ATOM 0 HE21 GLN A 43 15.560 -7.380 1.024 1.00 0.00 H new ATOM 0 HE22 GLN A 43 17.181 -7.635 1.677 1.00 0.00 H new ATOM 676 N ARG A 44 16.819 -1.127 -0.971 1.00 0.00 N ATOM 677 CA ARG A 44 17.962 -0.356 -1.446 1.00 0.00 C ATOM 678 C ARG A 44 17.540 1.056 -1.839 1.00 0.00 C ATOM 679 O ARG A 44 18.345 1.986 -1.807 1.00 0.00 O ATOM 680 CB ARG A 44 18.617 -1.056 -2.638 1.00 0.00 C ATOM 681 CG ARG A 44 18.210 -2.513 -2.787 1.00 0.00 C ATOM 682 CD ARG A 44 19.203 -3.283 -3.645 1.00 0.00 C ATOM 683 NE ARG A 44 18.586 -3.806 -4.860 1.00 0.00 N ATOM 684 CZ ARG A 44 17.560 -4.650 -4.859 1.00 0.00 C ATOM 685 NH1 ARG A 44 17.039 -5.064 -3.712 1.00 0.00 N ATOM 686 NH2 ARG A 44 17.053 -5.082 -6.007 1.00 0.00 N ATOM 0 H ARG A 44 16.088 -1.271 -1.668 1.00 0.00 H new ATOM 0 HA ARG A 44 18.685 -0.287 -0.633 1.00 0.00 H new ATOM 0 HB2 ARG A 44 18.358 -0.520 -3.551 1.00 0.00 H new ATOM 0 HB3 ARG A 44 19.700 -0.999 -2.532 1.00 0.00 H new ATOM 0 HG2 ARG A 44 18.142 -2.976 -1.802 1.00 0.00 H new ATOM 0 HG3 ARG A 44 17.218 -2.571 -3.235 1.00 0.00 H new ATOM 0 HD2 ARG A 44 20.034 -2.630 -3.913 1.00 0.00 H new ATOM 0 HD3 ARG A 44 19.619 -4.107 -3.066 1.00 0.00 H new ATOM 0 HE ARG A 44 18.963 -3.507 -5.759 1.00 0.00 H new ATOM 0 HH11 ARG A 44 17.426 -4.734 -2.828 1.00 0.00 H new ATOM 0 HH12 ARG A 44 16.251 -5.712 -3.714 1.00 0.00 H new ATOM 0 HH21 ARG A 44 17.451 -4.766 -6.891 1.00 0.00 H new ATOM 0 HH22 ARG A 44 16.265 -5.730 -6.005 1.00 0.00 H new ATOM 700 N GLN A 45 16.273 1.206 -2.212 1.00 0.00 N ATOM 701 CA GLN A 45 15.745 2.505 -2.614 1.00 0.00 C ATOM 702 C GLN A 45 14.798 3.059 -1.554 1.00 0.00 C ATOM 703 O GLN A 45 14.510 2.395 -0.559 1.00 0.00 O ATOM 704 CB GLN A 45 15.016 2.390 -3.955 1.00 0.00 C ATOM 705 CG GLN A 45 15.870 2.789 -5.147 1.00 0.00 C ATOM 706 CD GLN A 45 17.063 1.873 -5.343 1.00 0.00 C ATOM 707 OE1 GLN A 45 18.044 1.945 -4.602 1.00 0.00 O ATOM 708 NE2 GLN A 45 16.984 1.004 -6.344 1.00 0.00 N ATOM 0 H GLN A 45 15.594 0.446 -2.244 1.00 0.00 H new ATOM 0 HA GLN A 45 16.584 3.193 -2.722 1.00 0.00 H new ATOM 0 HB2 GLN A 45 14.678 1.362 -4.088 1.00 0.00 H new ATOM 0 HB3 GLN A 45 14.125 3.018 -3.930 1.00 0.00 H new ATOM 0 HG2 GLN A 45 15.257 2.779 -6.048 1.00 0.00 H new ATOM 0 HG3 GLN A 45 16.221 3.812 -5.012 1.00 0.00 H new ATOM 0 HE21 GLN A 45 16.152 0.979 -6.933 1.00 0.00 H new ATOM 0 HE22 GLN A 45 17.756 0.361 -6.524 1.00 0.00 H new ATOM 717 N GLN A 46 14.321 4.280 -1.775 1.00 0.00 N ATOM 718 CA GLN A 46 13.408 4.922 -0.836 1.00 0.00 C ATOM 719 C GLN A 46 12.442 5.850 -1.566 1.00 0.00 C ATOM 720 O GLN A 46 12.024 6.877 -1.030 1.00 0.00 O ATOM 721 CB GLN A 46 14.194 5.710 0.214 1.00 0.00 C ATOM 722 CG GLN A 46 13.325 6.282 1.322 1.00 0.00 C ATOM 723 CD GLN A 46 14.008 6.247 2.675 1.00 0.00 C ATOM 724 OE1 GLN A 46 14.912 5.445 2.907 1.00 0.00 O ATOM 725 NE2 GLN A 46 13.577 7.121 3.577 1.00 0.00 N ATOM 0 H GLN A 46 14.551 4.843 -2.594 1.00 0.00 H new ATOM 0 HA GLN A 46 12.830 4.143 -0.339 1.00 0.00 H new ATOM 0 HB2 GLN A 46 14.949 5.059 0.655 1.00 0.00 H new ATOM 0 HB3 GLN A 46 14.725 6.525 -0.278 1.00 0.00 H new ATOM 0 HG2 GLN A 46 13.063 7.311 1.078 1.00 0.00 H new ATOM 0 HG3 GLN A 46 12.393 5.719 1.375 1.00 0.00 H new ATOM 0 HE21 GLN A 46 12.824 7.768 3.341 1.00 0.00 H new ATOM 0 HE22 GLN A 46 13.998 7.145 4.506 1.00 0.00 H new ATOM 734 N THR A 47 12.090 5.482 -2.794 1.00 0.00 N ATOM 735 CA THR A 47 11.174 6.281 -3.599 1.00 0.00 C ATOM 736 C THR A 47 10.213 5.394 -4.383 1.00 0.00 C ATOM 737 O THR A 47 10.626 4.422 -5.015 1.00 0.00 O ATOM 738 CB THR A 47 11.936 7.188 -4.582 1.00 0.00 C ATOM 739 OG1 THR A 47 13.333 6.874 -4.556 1.00 0.00 O ATOM 740 CG2 THR A 47 11.733 8.655 -4.235 1.00 0.00 C ATOM 0 H THR A 47 12.426 4.635 -3.253 1.00 0.00 H new ATOM 0 HA THR A 47 10.606 6.903 -2.907 1.00 0.00 H new ATOM 0 HB THR A 47 11.543 7.011 -5.583 1.00 0.00 H new ATOM 0 HG1 THR A 47 13.810 7.454 -5.185 1.00 0.00 H new ATOM 0 HG21 THR A 47 12.281 9.276 -4.944 1.00 0.00 H new ATOM 0 HG22 THR A 47 10.671 8.897 -4.286 1.00 0.00 H new ATOM 0 HG23 THR A 47 12.101 8.845 -3.227 1.00 0.00 H new ATOM 748 N CYS A 48 8.930 5.736 -4.337 1.00 0.00 N ATOM 749 CA CYS A 48 7.909 4.970 -5.042 1.00 0.00 C ATOM 750 C CYS A 48 8.409 4.536 -6.417 1.00 0.00 C ATOM 751 O CYS A 48 8.995 5.317 -7.168 1.00 0.00 O ATOM 752 CB CYS A 48 6.632 5.799 -5.191 1.00 0.00 C ATOM 753 SG CYS A 48 5.104 4.808 -5.247 1.00 0.00 S ATOM 0 H CYS A 48 8.572 6.539 -3.819 1.00 0.00 H new ATOM 0 HA CYS A 48 7.689 4.078 -4.455 1.00 0.00 H new ATOM 0 HB2 CYS A 48 6.567 6.500 -4.359 1.00 0.00 H new ATOM 0 HB3 CYS A 48 6.701 6.392 -6.103 1.00 0.00 H new ATOM 0 HG CYS A 48 4.193 5.373 -4.512 1.00 0.00 H new ATOM 758 N PRO A 49 8.173 3.259 -6.756 1.00 0.00 N ATOM 759 CA PRO A 49 8.590 2.692 -8.042 1.00 0.00 C ATOM 760 C PRO A 49 7.787 3.254 -9.211 1.00 0.00 C ATOM 761 O PRO A 49 7.976 2.849 -10.359 1.00 0.00 O ATOM 762 CB PRO A 49 8.314 1.196 -7.875 1.00 0.00 C ATOM 763 CG PRO A 49 7.239 1.120 -6.847 1.00 0.00 C ATOM 764 CD PRO A 49 7.480 2.272 -5.911 1.00 0.00 C ATOM 0 HA PRO A 49 9.629 2.925 -8.273 1.00 0.00 H new ATOM 0 HB2 PRO A 49 7.995 0.745 -8.815 1.00 0.00 H new ATOM 0 HB3 PRO A 49 9.208 0.662 -7.553 1.00 0.00 H new ATOM 0 HG2 PRO A 49 6.253 1.190 -7.307 1.00 0.00 H new ATOM 0 HG3 PRO A 49 7.275 0.170 -6.314 1.00 0.00 H new ATOM 0 HD2 PRO A 49 6.546 2.669 -5.513 1.00 0.00 H new ATOM 0 HD3 PRO A 49 8.089 1.975 -5.057 1.00 0.00 H new ATOM 772 N THR A 50 6.892 4.191 -8.913 1.00 0.00 N ATOM 773 CA THR A 50 6.060 4.807 -9.939 1.00 0.00 C ATOM 774 C THR A 50 6.159 6.327 -9.885 1.00 0.00 C ATOM 775 O THR A 50 6.337 6.985 -10.910 1.00 0.00 O ATOM 776 CB THR A 50 4.585 4.394 -9.789 1.00 0.00 C ATOM 777 OG1 THR A 50 3.930 4.446 -11.062 1.00 0.00 O ATOM 778 CG2 THR A 50 3.865 5.303 -8.806 1.00 0.00 C ATOM 0 H THR A 50 6.725 4.540 -7.969 1.00 0.00 H new ATOM 0 HA THR A 50 6.431 4.455 -10.901 1.00 0.00 H new ATOM 0 HB THR A 50 4.554 3.374 -9.405 1.00 0.00 H new ATOM 0 HG1 THR A 50 2.992 4.180 -10.959 1.00 0.00 H new ATOM 0 HG21 THR A 50 2.824 4.991 -8.717 1.00 0.00 H new ATOM 0 HG22 THR A 50 4.348 5.239 -7.831 1.00 0.00 H new ATOM 0 HG23 THR A 50 3.906 6.332 -9.164 1.00 0.00 H new ATOM 786 N CYS A 51 6.043 6.881 -8.683 1.00 0.00 N ATOM 787 CA CYS A 51 6.118 8.325 -8.494 1.00 0.00 C ATOM 788 C CYS A 51 7.400 8.711 -7.762 1.00 0.00 C ATOM 789 O CYS A 51 7.690 9.894 -7.578 1.00 0.00 O ATOM 790 CB CYS A 51 4.901 8.822 -7.712 1.00 0.00 C ATOM 791 SG CYS A 51 4.901 8.345 -5.954 1.00 0.00 S ATOM 0 H CYS A 51 5.896 6.351 -7.824 1.00 0.00 H new ATOM 0 HA CYS A 51 6.126 8.796 -9.477 1.00 0.00 H new ATOM 0 HB2 CYS A 51 4.856 9.909 -7.782 1.00 0.00 H new ATOM 0 HB3 CYS A 51 3.997 8.435 -8.182 1.00 0.00 H new ATOM 0 HG CYS A 51 3.894 7.557 -5.718 1.00 0.00 H new ATOM 796 N ARG A 52 8.164 7.705 -7.346 1.00 0.00 N ATOM 797 CA ARG A 52 9.414 7.940 -6.634 1.00 0.00 C ATOM 798 C ARG A 52 9.313 9.181 -5.752 1.00 0.00 C ATOM 799 O ARG A 52 10.074 10.134 -5.916 1.00 0.00 O ATOM 800 CB ARG A 52 10.568 8.097 -7.624 1.00 0.00 C ATOM 801 CG ARG A 52 11.097 6.776 -8.159 1.00 0.00 C ATOM 802 CD ARG A 52 12.484 6.934 -8.762 1.00 0.00 C ATOM 803 NE ARG A 52 12.460 6.855 -10.220 1.00 0.00 N ATOM 804 CZ ARG A 52 13.425 7.332 -10.998 1.00 0.00 C ATOM 805 NH1 ARG A 52 14.486 7.916 -10.461 1.00 0.00 N ATOM 806 NH2 ARG A 52 13.330 7.222 -12.317 1.00 0.00 N ATOM 0 H ARG A 52 7.939 6.721 -7.490 1.00 0.00 H new ATOM 0 HA ARG A 52 9.607 7.077 -5.996 1.00 0.00 H new ATOM 0 HB2 ARG A 52 10.236 8.711 -8.461 1.00 0.00 H new ATOM 0 HB3 ARG A 52 11.382 8.634 -7.137 1.00 0.00 H new ATOM 0 HG2 ARG A 52 11.131 6.043 -7.353 1.00 0.00 H new ATOM 0 HG3 ARG A 52 10.413 6.388 -8.914 1.00 0.00 H new ATOM 0 HD2 ARG A 52 12.904 7.893 -8.458 1.00 0.00 H new ATOM 0 HD3 ARG A 52 13.141 6.159 -8.368 1.00 0.00 H new ATOM 0 HE ARG A 52 11.658 6.409 -10.665 1.00 0.00 H new ATOM 0 HH11 ARG A 52 14.563 8.000 -9.447 1.00 0.00 H new ATOM 0 HH12 ARG A 52 15.225 8.281 -11.061 1.00 0.00 H new ATOM 0 HH21 ARG A 52 12.516 6.771 -12.734 1.00 0.00 H new ATOM 0 HH22 ARG A 52 14.071 7.589 -12.914 1.00 0.00 H new ATOM 820 N MET A 53 8.368 9.162 -4.818 1.00 0.00 N ATOM 821 CA MET A 53 8.168 10.286 -3.911 1.00 0.00 C ATOM 822 C MET A 53 8.475 9.883 -2.472 1.00 0.00 C ATOM 823 O MET A 53 8.259 10.661 -1.540 1.00 0.00 O ATOM 824 CB MET A 53 6.732 10.804 -4.013 1.00 0.00 C ATOM 825 CG MET A 53 6.490 12.084 -3.230 1.00 0.00 C ATOM 826 SD MET A 53 4.894 12.835 -3.604 1.00 0.00 S ATOM 827 CE MET A 53 3.784 11.700 -2.775 1.00 0.00 C ATOM 0 H MET A 53 7.729 8.381 -4.669 1.00 0.00 H new ATOM 0 HA MET A 53 8.854 11.082 -4.202 1.00 0.00 H new ATOM 0 HB2 MET A 53 6.491 10.978 -5.062 1.00 0.00 H new ATOM 0 HB3 MET A 53 6.050 10.033 -3.653 1.00 0.00 H new ATOM 0 HG2 MET A 53 6.545 11.869 -2.163 1.00 0.00 H new ATOM 0 HG3 MET A 53 7.284 12.797 -3.452 1.00 0.00 H new ATOM 0 HE1 MET A 53 3.101 11.262 -3.503 1.00 0.00 H new ATOM 0 HE2 MET A 53 4.362 10.909 -2.298 1.00 0.00 H new ATOM 0 HE3 MET A 53 3.212 12.238 -2.019 1.00 0.00 H new